3-O-(2-propylphenyl) 1-O-tridecyl benzene-1,3-dicarboxylate

C30H42O4 — CID 91742982

IUPAC3-O-(2-propylphenyl) 1-O-tridecyl benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)c1cccc(C(=O)Oc2ccccc2CCC)c1
InChIInChI=1S/C30H42O4/c1-3-5-6-7-8-9-10-11-12-13-16-23-33-29(31)26-20-17-21-27(24-26)30(32)34-28-22-15-14-19-25(28)18-4-2/h14-15,17,19-22,24H,3-13,16,18,23H2,1-2H3
InChIKeyXAEZBVGHKBDCLK-UHFFFAOYSA-N
MW466.66 g/mol
LogP8.33
Rot. Bonds17

About 3-O-(2-propylphenyl) 1-O-tridecyl benzene-1,3-dicarboxylate

3-O-(2-propylphenyl) 1-O-tridecyl benzene-1,3-dicarboxylate (PubChem CID 91742982) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is 3-O-(2-propylphenyl) 1-O-tridecyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-propylphenyl) 1-O-tridecyl benzene-1,3-dicarboxylate
PubChem CID91742982
Molecular FormulaC30H42O4
Molecular Weight466.66 g/mol
Exact Mass466.31
IUPAC Name3-O-(2-propylphenyl) 1-O-tridecyl benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)c1cccc(C(=O)Oc2ccccc2CCC)c1
InChIInChI=1S/C30H42O4/c1-3-5-6-7-8-9-10-11-12-13-16-23-33-29(31)26-20-17-21-27(24-26)30(32)34-28-22-15-14-19-25(28)18-4-2/h14-15,17,19-22,24H,3-13,16,18,23H2,1-2H3
InChIKeyXAEZBVGHKBDCLK-UHFFFAOYSA-N
XLogP8.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 3-O-(2-propylphenyl) 1-O-tridecyl benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-O-(2-fluorophenyl) 1-O-undecyl benzene-1,3-dicarboxylate
CID 91741770
3-O-(2-fluorophenyl) 1-O-hexyl benzene-1,3-dicarboxylate
CID 91737102
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
1-O-octyl 3-O-(2-propan-2-yloxyphenyl) benzene-1,3-dicarboxylate
CID 91739473
1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate
CID 91737088
hexyl (2-propylphenyl) carbonate
CID 67179757
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
1-O-hexyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate
CID 91736996
1-O-heptyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate
CID 91738463
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-propylphenyl) 1-O-tridecyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-(2-propylphenyl) 1-O-tridecyl benzene-1,3-dicarboxylate (CID 91742982) is 3-O-(2-propylphenyl) 1-O-tridecyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(2-propylphenyl) 1-O-tridecyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-(2-propylphenyl) 1-O-tridecyl benzene-1,3-dicarboxylate is CCCCCCCCCCCCCOC(=O)c1cccc(C(=O)Oc2ccccc2CCC)c1.
What is the InChIKey of 3-O-(2-propylphenyl) 1-O-tridecyl benzene-1,3-dicarboxylate?
The InChIKey is XAEZBVGHKBDCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O4/c1-3-5-6-7-8-9-10-11-12-13-16-23-33-29(31)26-20-17-21-27(24-26)30(32)34-28-22-15-14-19-25(28)18-4-2/h14-15,17,19-22,24H,3-13,16,18,23H2,1-2H3.
What are the key properties of 3-O-(2-propylphenyl) 1-O-tridecyl benzene-1,3-dicarboxylate?
3-O-(2-propylphenyl) 1-O-tridecyl benzene-1,3-dicarboxylate has a molecular weight of 466.66 g/mol, XLogP of 8.33, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-propylphenyl) 1-O-tridecyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 91742982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).